[ CAS No. 1083168-94-8 ] {[proInfo.proName]}

Name: 1083168-94-8|2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine|95%
Brand: Ambeed
SKU: A138986
Rating: 94 (29 reviews)

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2D 3D

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Quality Control of [ 1083168-94-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1083168-94-8 ]

SDS Specification

Alternatived Products of [ 1083168-94-8 ]

Product Details of [ 1083168-94-8 ]

CAS No. :	1083168-94-8	MDL No. :	MFCD12923397
Formula :	C₁₂H₁₇BN₂O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWXOPFXUTOQOSM-UHFFFAOYSA-N
M.W :	280.08	Pubchem ID :	57416495
Synonyms :

Calculated chemistry of [ 1083168-94-8 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.03
TPSA :	86.4 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.403 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.109 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.208 mg/ml ; 0.000741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

Safety of [ 1083168-94-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1083168-94-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1083168-94-8 ]
Downstream synthetic route of [ 1083168-94-8 ]

[ 1083168-94-8 ] Synthesis Path-Upstream 1~2

1
[ 1083168-94-8 ]
[ 893440-50-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With hydrogen In methanol for 2 h;	The mixture of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl) pyridine (300mg, 1 .1 mmol) and Raney-Ni(I Omg) in MeOH (10mL) was subject to H₂ and stirred for 2h. After filtration, the filtrate was concentrated to give the title compound as a white solid (261 mg). Yield: 95.0percent.
95%	With hydrogen In methanol for 2 h;	The mixture of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine (300 mg, 1.1 mmol) and Raney-Ni (10 mg) in MeOH (10 mL) was subject to H₂and stirred for 2 h. After filtration, the filtrate was concentrated to give the title compound as a white solid (261 mg). Yield: 95.0percent.
89%	With hydrogen In methanol at 20℃; for 2 h;	To the solution of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan- 2-yl) pyridine (500 mg, 1 .79 mmol) in MeOH (50 ml_) was added Raney-Ni (50 mg). The reaction mixture was stirred at room temperature under H₂ for 2h. Then the solid was filtered off, and the solvent was removed to afford 2-methoxy-5-(4,4,5,5- tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridin-3-amine in 89percent yield (400 mg). m/z 251 (M+H)⁺.

89%

With hydrogen In methanol at 20℃; for 2 h;

To the solution of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine (500 mg, 1.79 mmol) in MeOH (50 mL) was added Raney-Ni (50 mg). The reaction mixture was stirred at room temperature under H₂for 2 h. Then the solid was filtered off, and the solvent was removed to afford 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine in 89percent yield (400 mg). m/z 251 (M+H)⁺.

Reference： [1] Patent: WO2012/34526, 2012, A1, . Location in patent: Page/Page column 31-32
[2] Patent: US2013/190307, 2013, A1, . Location in patent: Paragraph 0151; 0152
[3] Patent: WO2012/34526, 2012, A1, . Location in patent: Page/Page column 33-34
[4] Patent: US2013/190307, 2013, A1, . Location in patent: Paragraph 0158; 0160
[5] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 3, p. 256 - 261

2
[ 152684-30-5 ]
[ 73183-34-3 ]
[ 1083168-94-8 ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium acetate In 1,4-dioxane for 2 h; Reflux	The mixture of 5-bromo-2-methoxy-3-nitropyridine (5 g, 21 .5 mmol),4,4,4',4',5,5,5',5' -octamethyl-2,2'-bi(1 ,3,2-dioxaborolane) (6.6 g, 25.8 mmol) ,PdCl2(dppf)-CH₂Cl2 (500 mg) and potassium acetate (6.3 g, 64.5 mmol) in anhydrous 1 ,4-dioxane (200 ml_) was refluxed for 2h. Then the solvents were removed. The crude product was purified by chromatography on silica gel using petroleumether:EtOAc =10:1 as eluent to afford 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)pyridine in 81 percent yield (5 g). m/z 281 (M+H)⁺.
81%	With palladium dichloro <1,1'-bis(diphenylphosphino)ferrocene>; potassium acetate In 1,4-dioxane for 2 h; Reflux	The mixture of 5-bromo-2-methoxy-3-nitropyridine (5 g, 21.5 mmol), 4,4,4′,4′,5,5,5′,5′-octamethyl-2,2′-bi(1,3,2-dioxaborolane) (6.6 g, 25.8 mmol), PdCl₂(dppf)-CH₂Cl₂(500 mg) and potassium acetate (6.3 g, 64.5 mmol) in anhydrous 1,4-dioxane (200 mL) was refluxed for 2 h. Then the solvents were removed. The crude product was purified by chromatography on silica gel using petroleum ether:EtOAc=10:1 as eluent to afford 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine in 81percent yield (5 g). m/z 281 (M+H)⁺.
80%	With potassium acetate In N,N-dimethyl-formamide at 80℃;	AL 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-L3,2-dioxaborolan-2-yl)pyridine; To a dry flask was added 5-bromo-2-methoxy-3-nitropyridine (1.3 g, 5.0 mmol),4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (1.6 g, 6.4 mmol), and Pd(dppf)Cl₂ (0.2 g, 0.25 mmol). Potassium acetate (1.5 g, 15 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N₂. Anhydrous N,N-dimethylformamide (30 mL) was added and the reaction was heated at 80 ⁰C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (20 mL) and washed with water (20 mL). The organics were dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography (eluting with 0-50percent ethyl acetate in hexane) to yield the product (0.2 g, 15percent). ESI-MS m/z calc. 280.12, found 199.1 (MW[-C₆Hio]+l)⁺. Retention time 0.7 minutes.

Reference： [1] Patent: WO2012/34526, 2012, A1, . Location in patent: Page/Page column 33
[2] Patent: US2013/190307, 2013, A1, . Location in patent: Paragraph 0158; 0159
[3] Patent: WO2008/141119, 2008, A2, . Location in patent: Page/Page column 105
[4] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 3, p. 256 - 261

[ 1083168-94-8 ] Synthesis Path-Downstream 1~70

1
[ 152684-30-5 ]
[ 73183-34-3 ]
[ 1083168-94-8 ]

Yield	Reaction Conditions	Operation in experiment
81%	With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; for 2.0h;Reflux;	The mixture of 5-bromo-2-methoxy-3-nitropyridine (5 g, 21 .5 mmol),4,4,4',4',5,5,5',5' -octamethyl-2,2'-bi(1 ,3,2-dioxaborolane) (6.6 g, 25.8 mmol) ,PdCl2(dppf)-CH2Cl2 (500 mg) and potassium acetate (6.3 g, 64.5 mmol) in anhydrous 1 ,4-dioxane (200 ml_) was refluxed for 2h. Then the solvents were removed. The crude product was purified by chromatography on silica gel using petroleumether:EtOAc =10:1 as eluent to afford 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)pyridine in 81 % yield (5 g). m/z 281 (M+H)+.
81%	With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate; In 1,4-dioxane; for 2.0h;Reflux;	The mixture of 5-bromo-2-methoxy-3-nitropyridine (5 g, 21.5 mmol), 4,4,4?,4?,5,5,5?,5?-octamethyl-2,2?-bi(1,3,2-dioxaborolane) (6.6 g, 25.8 mmol), PdCl2(dppf)-CH2Cl2 (500 mg) and potassium acetate (6.3 g, 64.5 mmol) in anhydrous 1,4-dioxane (200 mL) was refluxed for 2 h. Then the solvents were removed. The crude product was purified by chromatography on silica gel using petroleum ether:EtOAc=10:1 as eluent to afford 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine in 81% yield (5 g). m/z 281 (M+H)+.
80%	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 80.0℃;	AL 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-L3,2-dioxaborolan-2-yl)pyridine; To a dry flask was added 5-bromo-2-methoxy-3-nitropyridine (1.3 g, 5.0 mmol),4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (1.6 g, 6.4 mmol), and Pd(dppf)Cl2 (0.2 g, 0.25 mmol). Potassium acetate (1.5 g, 15 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N2. Anhydrous N,N-dimethylformamide (30 mL) was added and the reaction was heated at 80 0C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (20 mL) and washed with water (20 mL). The organics were dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography (eluting with 0-50% ethyl acetate in hexane) to yield the product (0.2 g, 15%). ESI-MS m/z calc. 280.12, found 199.1 (MW[-C6Hio]+l)+. Retention time 0.7 minutes.

Reference： [1]Patent: WO2012/34526,2012,A1 .Location in patent: Page/Page column 33
[2]Patent: US2013/190307,2013,A1 .Location in patent: Paragraph 0158; 0159
[3]Patent: WO2008/141119,2008,A2 .Location in patent: Page/Page column 105
[4]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 256 - 261
[5]Bioorganic and Medicinal Chemistry,2019,vol. 27

2
[ 936727-68-3 ]
[ 1083168-94-8 ]
[ 1083168-26-6 ]

Yield	Reaction Conditions	Operation in experiment
50%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 80.0℃;	CB. N-(6-(5-amino-6-oxo-1.6-dihvdropyridin-3-yl)-5-methylpyridin-2-yl)-l-(2 ,2-difluorobenzo FcTIf I ,31 dioxol-5 -vDcyclopropanecarboxamide; Step a: l-(2, 2-DifluorobenzofdJfl, 3Jdioxol-5-yl)-N-(6'-methoxy-3-methyl-5 '- nitro-2, 3 '-bipyridin--yljcyclopropanecarboxamide; To N-(6-chloro-5-methylpyridin-2-yl)-l-(2,2-difluorobenzo[(/][l,3]dioxol-5- yl)cyclopropanecarboxamide (0.11 g, 0.3 mmol) in 1 ,2-dimethoxyethane (3 mL) was added 2- methoxy-3-nitro-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyridine (0.11 g, 0.39 mmol), tetrakis(triphenylphosphine)palladium (0) (17 mg, 0.015 mmol), and 2 M sodium carbonate (0.3 <n="151"/>mL, 0.6 mmol) and the reaction mixture was heated to 80 0C overnight. The crude material was purified by silica gel chromatography (eluting with 0-35% ethyl acetate in hexanes) to yield the product (71 mg, 50%). ESI-MS m/z calc. 484.12, found 485.0 (M+l)+. Retention time 2.17 minutes.

Reference： [1]Patent: WO2008/141119,2008,A2 .Location in patent: Page/Page column 149-150

4
[ 1083168-94-8 ]
[ 893440-50-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With hydrogen;Raney-Ni; In methanol; for 2h;	The mixture of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl) pyridine (300mg, 1 .1 mmol) and Raney-Ni(I Omg) in MeOH (10mL) was subject to H2 and stirred for 2h. After filtration, the filtrate was concentrated to give the title compound as a white solid (261 mg). Yield: 95.0%.
95%	With hydrogen; In methanol; for 2h;	The mixture of <strong>[1083168-94-8]2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine</strong> (300 mg, 1.1 mmol) and Raney-Ni (10 mg) in MeOH (10 mL) was subject to H2 and stirred for 2 h. After filtration, the filtrate was concentrated to give the title compound as a white solid (261 mg). Yield: 95.0%.
89%	With hydrogen;Raney-Ni; In methanol; at 20℃; for 2h;	To the solution of 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan- 2-yl) pyridine (500 mg, 1 .79 mmol) in MeOH (50 ml_) was added Raney-Ni (50 mg). The reaction mixture was stirred at room temperature under H2 for 2h. Then the solid was filtered off, and the solvent was removed to afford 2-methoxy-5-(4,4,5,5- tetramethyl-1 ,3,2-dioxaborolan-2-yl)pyridin-3-amine in 89% yield (400 mg). m/z 251 (M+H)+.

89%

With hydrogen; In methanol; at 20℃; for 2h;

To the solution of <strong>[1083168-94-8]2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine</strong> (500 mg, 1.79 mmol) in MeOH (50 mL) was added Raney-Ni (50 mg). The reaction mixture was stirred at room temperature under H2 for 2 h. Then the solid was filtered off, and the solvent was removed to afford 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine in 89% yield (400 mg). m/z 251 (M+H)+.

Reference： [1]Patent: WO2012/34526,2012,A1 .Location in patent: Page/Page column 31-32
[2]Patent: US2013/190307,2013,A1 .Location in patent: Paragraph 0151; 0152
[3]Patent: WO2012/34526,2012,A1 .Location in patent: Page/Page column 33-34
[4]Patent: US2013/190307,2013,A1 .Location in patent: Paragraph 0158; 0160
[5]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 256 - 261

5
[ 1083168-94-8 ]
[ 1083326-73-1 ]

Reference： [1]Patent: US2013/190307,2013,A1
[2]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 256 - 261
[3]Patent: WO2012/34526,2012,A1

6
[ 1083168-94-8 ]
[ 1366050-38-5 ]

Reference： [1]Patent: US2013/190307,2013,A1
[2]Patent: WO2012/34526,2012,A1

7
[ 1083168-94-8 ]
[ 1366050-66-9 ]

Reference： [1]Patent: US2013/190307,2013,A1
[2]Patent: WO2012/34526,2012,A1

8
[ 1083168-94-8 ]
[ 1366049-56-0 ]

Reference： [1]Patent: US2013/190307,2013,A1
[2]Patent: WO2012/34526,2012,A1

9
[ 1083168-94-8 ]
[ 1366050-21-6 ]

Reference： [1]Patent: US2013/190307,2013,A1
[2]Patent: WO2012/34526,2012,A1

10
[ 372198-69-1 ]
[ 1083168-94-8 ]
ethyl 6-(6-methoxy-5-nitropyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89.5%	With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; caesium carbonate; In N,N-dimethyl-formamide; at 90℃; for 8h;Inert atmosphere;	A solution of the 5 (1.40 g, 5 mmol), ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate (1.34 g, 5 mmol), Pd(dppf)2Cl2 (0.18 g,0.25 mmol) and Cs2CO3 (3.26 g, 10 mmol) in DMF (30 ml) under anatmosphere of N2 was stirred at 90 C for 8 h. DMF was removedunder reduced pressure and the residue was purified through acolumn chromatography on silica with chloroform/methanol (V:V50:1) as a white solid (3.06 g, 89.5% yield). mp 217-219 C.1H NMR(400 MHz, CDCl3) delta 9.60 (s, 1H, Ar-H), 8.68 (d, J 2.4 Hz, 1H, Ar-H),8.52 (d, J 2.4 Hz, 1H, Ar-H), 8.37 (s, 1H, Ar-H), 7.92 (d, J 9.3 Hz,1H, Ar-H), 7.64 (dd, J 9.3, 1.8 Hz, 1H, Ar-H), 4.46 (q, J 7.1 Hz, 2H,CH2), 4.20 (s, 3H, CH3), 1.45 (t, J 7.1 Hz, 3H, CH3). ESI-MS: m/z343.2 [MH].

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

11
[ 1083168-94-8 ]
ethyl 6-(6-methoxy-5-(methylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

12
[ 1083168-94-8 ]
ethyl 6-(5-(butylsulfonamido)-6-methoxypyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

13
[ 1083168-94-8 ]
ethyl 6-(6-methoxy-5-(2,4-difluorobenzenesulfonylamino)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

14
[ 1083168-94-8 ]
6-(6-methoxy-5-(2,4-difluorobenzenesulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylic acid [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

15
[ 1083168-94-8 ]
6-(6-methoxy-5-(2,4-difluorobenzenesulfonylamino)pyridin-3-yl)-N-(2-(dimethylamino)ethyl)imidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

16
[ 1083168-94-8 ]
6-(6-methoxy-5-(2,4-difluorobenzenesulfonylamino)pyridin-3-yl)-N-(2-morpholinylethyl)imidazo[1,2-a] pyridine-3-carboxamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

17
[ 1083168-94-8 ]
6-(6-methoxy-5-(2,4-difluorobenzenesulfonamido)pyridin-3-yl)-N-(3-morpholinylpropyl)imidazo[1,2-a] pyridine-3-carboxamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

18
[ 1083168-94-8 ]
1-(6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)imidazo[1,2-a]pyridine-3-carbonyl)piperidin-4-yl benzoate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

19
[ 1083168-94-8 ]
C₂₅H₂₃F₂N₅O₅S [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

20
[ 1083168-94-8 ]
6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

21
[ 1083168-94-8 ]
ethyl 6-(5-amino-6-methoxypyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 139,p. 95 - 106

22
[ 1083168-94-8 ]
C₂₄H₂₁F₂N₅O₄S [ No CAS ]